4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one

C21H26N4O3 — CID 138483778

IUPAC4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C2CCOCC2)CC1=O
InChIInChI=1S/C21H26N4O3/c1-15-4-2-3-5-17(15)13-25-9-8-24(14-19(25)26)18-12-22-23-21(27)20(18)16-6-10-28-11-7-16/h2-5,12,16H,6-11,13-14H2,1H3,(H,23,27)
InChIKeyZSESKFHNSMTOBD-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.82
Rot. Bonds4

About 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one

4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one (PubChem CID 138483778) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one
PubChem CID138483778
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C2CCOCC2)CC1=O
InChIInChI=1S/C21H26N4O3/c1-15-4-2-3-5-17(15)13-25-9-8-24(14-19(25)26)18-12-22-23-21(27)20(18)16-6-10-28-11-7-16/h2-5,12,16H,6-11,13-14H2,1H3,(H,23,27)
InChIKeyZSESKFHNSMTOBD-UHFFFAOYSA-N
XLogP1.82
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one with MolForge

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Launch Full Analysis

Related Compounds

5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472116
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472351
4-Chloro-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483781
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-propan-2-yl-1H-pyridazin-6-one
CID 138472065
5-cyclopropyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483659
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138483771
4-Methyl-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138472270
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-morpholin-4-yl-1H-pyridazin-6-one
CID 138483782
4-Methoxy-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483783
5-ethyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 155536492
4-methyl-5-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471773
4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138471793

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one (CID 138483778) is 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one is Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C2CCOCC2)CC1=O.
What is the InChIKey of 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one?
The InChIKey is ZSESKFHNSMTOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-4-2-3-5-17(15)13-25-9-8-24(14-19(25)26)18-12-22-23-21(27)20(18)16-6-10-28-11-7-16/h2-5,12,16H,6-11,13-14H2,1H3,(H,23,27).
What are the key properties of 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one?
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one has a molecular weight of 382.46 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 138483778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).